SID14732442

ID: ALA1570371

Chembl Id: CHEMBL1570371

Cas Number: 313496-68-3

PubChem CID: 739613

Max Phase: Preclinical

Molecular Formula: C13H10N2O2S

Molecular Weight: 258.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(NC(=O)c3ccco3)sc2c1

Standard InChI:  InChI=1S/C13H10N2O2S/c1-8-4-5-9-11(7-8)18-13(14-9)15-12(16)10-3-2-6-17-10/h2-7H,1H3,(H,14,15,16)

Standard InChI Key:  CFMFQLDZFQUFTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1570371

   N-(6-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 258.30

Molecular Weight (Monoisotopic): 258.0463

AlogP: 3.45

#Rotatable Bonds: 2

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -2.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays